Rafal's code for NMR restraints

[django_unres.git] / files / pbs8_newct-9p.csh

diff --git a/files/pbs8_newct-9p.csh b/files/pbs8_newct-9p.csh
old mode 100755 (executable)
new mode 100644 (file)
index c1b1494..3e58264
--- a/files/pbs8_newct-9p.csh
+++ b/files/pbs8_newct-9p.csh
@@ -3,15 +3,21 @@
 #PBS -l nodes=4:ppn=4
 
 #-----------------------------------------------------------------------------
-setenv UNRES_BIN /users2/czarek/UNRES/run/ADAM/unres-mult-symetr_KCC_ifort_MPICH-NEWCORR-SAXS-NMRAMB-Bfac.exe
+#ORG: setenv UNRES_BIN /users2/czarek/UNRES/run/ADAM/unres-mult-symetr_KCC_ifort_MPICH-NEWCORR-SAXS-NMRAMB-Bfac.exe
+#setenv UNRES_BIN /users2/adam/bin/unres-ms_ifort_MPICH_SC-HCD5-DFA-nmr.exe
+#DZIALA: setenv UNRES_BIN /users2/adam/bin/unres-ms_ifort_MPICH_SC-HCD5_nmr.exe
+setenv UNRES_BIN /users2/adam/bin/unres-ms_ifort_MPICH_SC-HCD5_nmr-SAXS.exe
 #-----------------------------------------------------------------------------
-setenv DD /users2/czarek/UNRES/PARAM
+#ORG: setenv DD /users2/czarek/UNRES/PARAM
+setenv DD /users2/adam/unres/PARAM
 setenv BONDPAR $DD/bond_AM1_ext_dum.parm
-setenv THETPAR $DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
+#setenv THETPAR $DD/pot_theta_G631_DIL_ext.parm
+ setenv THETPAR $DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
 setenv THETPARPDB $DD/thetaml_ext.5parm
 setenv ROTPARPDB $DD/scgauss_ext.parm
 setenv ROTPAR $DD/rotamers_AM1_aura_ext.10022007.parm
-setenv TORPAR $DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
+#setenv TORPAR $DD/pot_tor_G631_DIL_ext.parm
+ setenv TORPAR $DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
 setenv TORDPAR $DD/pot_tord_G631_DIL_ext.parm
 setenv ELEPAR $DD/electr_631Gdp_ext.parm
 setenv SIDEPAR $DD/scinter_GB_ext_lip.parm
@@ -20,6 +26,7 @@ setenv SCCORPAR $DD/sccor_am1_pawel_ext.dat
 setenv SCPPAR $DD/scp_ext.parm
 setenv PATTERN $DD/patterns.cart
 setenv LIPTRANPAR $DD/Lip_tran_initial_ext.parm
+setenv NMRPAR ${DD}/nmr.parm
 #-----------------------------------------------------------------------------
 cd $PBS_O_WORKDIR
 
@@ -35,7 +42,10 @@ setenv OUT1FILE YES
 $MPIRUN -machinefile $PBS_NODEFILE -np $NPROCS $UNRES_BIN
 
 #WHAM
-setenv WHAM_BIN /users2/czarek/UNRES/run/ADAM/wham_ifort_KCC_MPICH-okeanos_NEWCORR-SAXS-NMRAMB-Bfac.exe
+#ORG: setenv WHAM_BIN /users2/czarek/UNRES/run/ADAM/wham_ifort_KCC_MPICH-okeanos_NEWCORR-SAXS-NMRAMB-Bfac.exe
+#FAIL: setenv WHAM_BIN /users2/adam/bin/wham_ifort_MPICH-SC-HCD5-nmr-SAXS.exe                                                                                     
+#DZIALA: setenv WHAM_BIN /users2/adam/unres/bin/wham/wham_ifort_MPICH-SC-HCD5-NMR.exe
+setenv WHAM_BIN /users2/adam/bin/wham_ifort_MPICH-SC-HCD5-nmr-SAXS.exe
 setenv CONTFUNC GB
 setenv SIDEP $DD/contact_ext.3.parm
 setenv SCRATCHDIR .
@@ -63,7 +73,8 @@ setenv OUTPUT file_cluster
 setenv PDB CART
 setenv COORD CX
 setenv PRINTCOOR PRINT_PDB
-setenv CLUSTER_WHAM_BIN /users2/czarek/UNRES/run/ADAM/unres_clustMD-mult_ifort_MPICH_NEWCORR-SAXS-MRAMB-bfac.exe
+#ORG: setenv CLUSTER_WHAM_BIN /users2/czarek/UNRES/run/ADAM/unres_clustMD-mult_ifort_MPICH_NEWCORR-SAXS-MRAMB-bfac.exe
+setenv CLUSTER_WHAM_BIN /users2/adam/bin/unres_clustMD_ifort_MPICH-piasek_SC-HCD5-nmr-SAXS.exe
 
 $MPIRUN -machinefile $PBS_NODEFILE -np 2 $CLUSTER_WHAM_BIN
 
@@ -129,5 +140,18 @@ end
 ../files/plot_saxs.py
 endif
 
+#NMR:
+if (-e file_wham_T*K_0001.nmr) then
+ setenv LD_LIBRARY_PATH `pwd`/../files/gnuplot:$LD_LIBRARY_PATH
+ foreach i (`seq -f "%04g" 1 $numstruc`)
+ set pl_cur=`ls -1 file_wham_T*K_${i}.nmr`
+ ln -s $pl_cur _a.nmr
+ ../files/gnuplot/gnuplot ../files/nmr_cont.gnu
+ rm _a.nmr
+ mv _a.png `basename $pl_cur nmr`png
+ end
+endif
+
+
 #END
 touch finished